The Molecular Simulation Group


We are co-organizing the 2024 edition of the Protein Dynamics Workshop in beautiful Les Houches. There is already a very nice list of confirmed speakers, check out the website (constantly updated).

CECAM Flagship Workshop on Machine Learning Potentials: From Interfaces to Solution at RUB in August 2024.

Chemistry World feature by Philip Ball, in which our recent findings concerning the crucial role of solvation-water release in the formation of biomolecular condensates of intrinsically disordered proteins are discussed.

Press release about our Nature Communications paper on how a Tuberculosis bacterial transporter protein is breaking bad membrane barriers.

Press release about our joint work with the Happe group at RUB on how biocatalysts can be protected from harmful oxygen (ChemSusChem paper).

Press release about our paper in Nature Communications on the molecular driving forces behind the formation of biomolecular condensates of an intrinsically disordered protein domain.

Dario De Vecchis won the Lecture Award at the 9th FEBS Special Meeting ATP-Binding Cassette Proteins: From Multidrug Resistance to Genetic Diseases 2023

Who we are and what we do

We investigate link between structure, dynamics, and function of biomolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems at the atomic level, mostly using molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.


The Molecular Simulation group at RUB.